CID 505056

N-(4-diethylsulfamoyl-phenyl)-n-naphthalen-2-ylmethyl-3-oxo-3-pyrimidin-2-yl-propionamide

Structural Information

Molecular Formula
C28H28N4O4S
SMILES
CCN(CC)S(=O)(=O)C1=CC=C(C=C1)N(CC2=CC3=CC=CC=C3C=C2)C(=O)CC(=O)C4=NC=CC=N4
InChI
InChI=1S/C28H28N4O4S/c1-3-31(4-2)37(35,36)25-14-12-24(13-15-25)32(27(34)19-26(33)28-29-16-7-17-30-28)20-21-10-11-22-8-5-6-9-23(22)18-21/h5-18H,3-4,19-20H2,1-2H3
InChIKey
VNUZNZSFZIAGPU-UHFFFAOYSA-N
Compound name
N-[4-(diethylsulfamoyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.1831 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.19038 222.6
[M+Na]+ 539.17232 225.5
[M-H]- 515.17582 231.5
[M+NH4]+ 534.21692 226.3
[M+K]+ 555.14626 221.3
[M+H-H2O]+ 499.18036 210.2
[M+HCOO]- 561.18130 236.0
[M+CH3COO]- 575.19695 251.0
[M+Na-2H]- 537.15777 225.8
[M]+ 516.18255 228.0
[M]- 516.18365 228.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.